3-[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C16H9F6N3O2 — CID 167678075

IUPAC3-[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2cc(C(F)(F)F)cnc2Cc2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C16H9F6N3O2/c17-15(18,19)9-3-1-8(2-4-9)5-12-11(13-24-14(26)27-25-13)6-10(7-23-12)16(20,21)22/h1-4,6-7H,5H2,(H,24,25,26)
InChIKeyVCONVVLTEOWHAO-UHFFFAOYSA-N
MW389.26 g/mol
LogP4.05
Rot. Bonds3

About 3-[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 167678075) has the molecular formula C16H9F6N3O2 and a molecular weight of 389.26 g/mol. Its IUPAC name is 3-[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID167678075
Molecular FormulaC16H9F6N3O2
Molecular Weight389.26 g/mol
Exact Mass389.06
IUPAC Name3-[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2cc(C(F)(F)F)cnc2Cc2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C16H9F6N3O2/c17-15(18,19)9-3-1-8(2-4-9)5-12-11(13-24-14(26)27-25-13)6-10(7-23-12)16(20,21)22/h1-4,6-7H,5H2,(H,24,25,26)
InChIKeyVCONVVLTEOWHAO-UHFFFAOYSA-N
XLogP4.05
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 167678075) is 3-[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2cc(C(F)(F)F)cnc2Cc2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of 3-[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is VCONVVLTEOWHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6N3O2/c17-15(18,19)9-3-1-8(2-4-9)5-12-11(13-24-14(26)27-25-13)6-10(7-23-12)16(20,21)22/h1-4,6-7H,5H2,(H,24,25,26).
What are the key properties of 3-[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
3-[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 389.26 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 167678075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).